Information card for entry 2019194

Structure parameters

• Chemical name: 3,7-bis(2-hydroxyphenyl)-5-phenyl-1,2-diazacyclohepta-1(7),2-diene
• Formula: Ct H20 N2 O2 wo23
• Calculated formula: C23 H20 N2 O2
• SMILES: c1(ccccc1C1=NN=C(CC(C1)c1ccccc1)c1ccccc1O)O
• Title of publication: Two seven-membered heterocycles with 1,2-diaza ring N atoms: 3,5,7-triphenyl-1,2-diazacyclohepta-1(7),2-diene and 3,7-bis(2-hydroxyphenyl)-5-phenyl-1,2-diazacyclohepta-1(7),2-diene
• Authors of publication: Shi, Yao-Cheng; Duan, Hong-Yang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: 1177 - 1180
• a: 23.9715 ± 0.0014 Å
• b: 9.5669 ± 0.0016 Å
• c: 18.2303 ± 0.0012 Å
• α: 90°
• β: 119.256 ± 0.003°
• γ: 90°
• Cell volume: 3647.5 ± 0.7 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No